46902355 -OEChem-04232411563D 62 67 0 1 0 0 0 0 0999 V2000 -1.7931 -4.2681 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -2.2577 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 1.0430 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 1.9185 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.0219 0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -1.0544 0.6499 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8732 1.6846 0.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.6734 0.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4102 -1.4372 0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5337 -0.2918 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -2.7114 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9640 0.3309 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -3.0815 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -2.3174 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 0.0600 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 -1.3334 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -2.6596 -1.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8189 1.2989 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 2.3014 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 0.3522 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.0080 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -1.9071 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 1.6713 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 0.7807 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 3.6599 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 3.0264 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5315 4.0038 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.6700 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 1.2914 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 1.0775 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 1.6972 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5774 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 1.5777 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -0.7312 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -1.6227 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4945 -0.0452 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 0.6246 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 -3.5439 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -3.3403 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -2.2544 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -1.5418 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -1.4648 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -1.9190 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 2.1678 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 0.5629 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 1.0284 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -1.7400 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -2.9692 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -1.7585 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -4.2619 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -4.0050 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -4.8095 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -2.9560 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7121 0.9206 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 4.4221 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 3.3182 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 5.0507 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 0.2841 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 1.3761 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 2.0911 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9707 0.8330 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 2.4785 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 46902355 > 0.8 > 3 12 29 27 35 7 21 32 19 11 17 23 15 2 20 28 14 33 22 16 10 9 30 6 5 1 8 18 24 34 4 26 31 25 13 > 39 1 -0.57 11 0.06 12 -0.33 13 0.57 14 0.3 15 -0.18 16 0.18 17 0.28 19 -0.15 2 -0.68 20 0.41 22 0.27 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.56 4 -0.36 44 0.27 5 -0.66 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.03 8 0.48 9 0.27 > 5.6 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 5 3 4 30 32 33 rings 5 7 12 15 18 19 rings 6 18 19 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 5 8 12 14 15 16 rings 6 5 8 9 10 11 13 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBAC5300000003 > 96.4569 > 71.408 > 10290309 65 18411989039933324779 10411042 1 17688310505621823419 105312 117 18411418431778069910 10556698 54 17766003800551519677 10670039 82 18409167753119783592 10675989 125 17833547899784557953 10864689 126 18341326704723745600 1200032 147 18189060806564298713 12107183 9 18116697531504188194 12390115 104 18341619209149189505 13383661 66 14761210363955134405 13540713 4 18265351533792246115 13540713 5 18188188975711796330 13944108 23 17762902056658519224 14294032 229 18411423942843661459 14747281 78 17629502808360849789 15082195 135 17987234417714934663 15131766 46 16154834746680834532 15163728 17 18337958896127536799 15198563 99 18054497282727224855 15297060 5 18343588421257799281 15439362 3 18264770956754529834 15513586 35 16807590622908763845 15575132 122 18412543240984713231 15803439 3 17418086615973796639 16728433 281 18340501018978778864 17899979 129 17985272872170732717 17980427 23 17530967998961999861 19053607 189 18338223882503830664 19309040 13 17916303832292248773 21033648 144 17895747401569183389 21133410 127 17897446077666872709 21859007 373 18272361023566754432 21927370 108 17976548535663921091 22122407 14 17459201831461956316 23522609 53 17386015026714254804 23559900 14 17913483541674445163 23569914 152 17269486331343056940 23569914 2 17198782511256246408 24771750 20 18270124491971916527 25025965 108 15191386313148773764 2748736 6 18260259724791342221 2838139 119 18411410739665696544 3103668 31 17983842665537102999 3298306 158 18201996629436508922 376196 1 18340760451723760787 4015057 19 15913050992871388842 4046055 25 16193096775616581007 4058900 60 18338240345154992155 4173938 306 17417799665994885938 439807 62 12103556498785171033 44249763 50 17843952879208168488 44802255 64 18129953411371546150 508706 21 18199183065190840586 5219985 13 18409161082776902229 6327066 14 18334290942596533053 6608658 132 18267569377161589399 7288768 16 18040996211913811627 7808743 9 18335136492591572033 7970288 3 10231750089418198397 9849439 229 18262799554344604313 9981440 41 18334575742052141243 > 640.7 17.17 5.09 1.52 14.23 2.22 0.39 -22.49 4.9 -5.96 1.27 2.03 0.32 0.8 > 1426.167 > 340.2 > 2 5 10 $$$$